HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 8.826 | 9.226 | 10.501 | 88.25 | 75.09 | 83.29 | - | - | Download CIF |
| MACE | P-1 (2) | 8.739 | 9.144 | 10.401 | 88.51 | 74.59 | 83.01 | -552.238 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.506 | 9.071 | 10.462 | 89.19 | 73.72 | 82.59 | -61234.223 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.818 | 9.216 | 10.484 | 88.31 | 74.99 | 83.32 | -549.353 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.712 | 9.088 | 10.419 | 88.57 | 72.88 | 83.09 | -552.216 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.526 | 9.057 | 10.463 | 88.89 | 72.98 | 82.66 | -61234.218 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.821 | 9.191 | 10.539 | 87.30 | 72.61 | 84.26 | -549.315 eV | 0.54% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.